2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 226434
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1scnn1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1nncs1
• InChI: InChI=1S/C16H15N5O3S/c22-13(18-16-19-17-9-25-16)8-21-11-5-2-1-4-10(11)14(23)20-7-3-6-12(20)15(21)24/h1-2,4-5,9,12H,3,6-8H2,(H,18,19,22)/t12-/m0/s1
• InChIKey: SZPAIPKDKKPMDV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164282344
• PubChem CID: 71692376

CALCULATED PROPERTIES

• Acid pKa: 10.189051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.063669845
• LogD (pH = 7.4): 0.06300796
• Log P: 0.06367875
• Molar Refractivity: 92.8023 cm^3
• Polarizability: 33.662186 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds